flutolanil_CONF22_gas

Title:	flutolanil_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422474
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H16F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flutolanil_CONF22_gas
F	-3.026213	-0.663148	-2.537241
F	-1.171537	0.268101	-1.988607
F	-1.788078	-1.562549	-1.031661
O	4.534704	0.061437	-0.235131
O	-1.467672	-1.162992	2.287730
N	-0.126285	0.038600	0.882989
C	4.362949	1.026527	-1.263213
C	-2.497075	0.432251	0.881791
C	1.150214	-0.495516	1.102366
C	3.481808	-0.409576	0.457852
C	-2.941754	0.406502	-0.442296
C	2.177783	0.047716	0.324933
C	-1.317460	-0.341184	1.415310
C	5.727731	1.645017	-1.497093
C	3.807442	0.390744	-2.529044
C	1.423635	-1.500814	2.020704
C	3.759408	-1.422065	1.376971
C	-3.213565	1.166403	1.820530
C	-4.067768	1.136789	-0.806149
C	2.734871	-1.945539	2.137217
C	-2.234075	-0.397409	-1.497541
C	-4.325647	1.902024	1.450447
C	-4.752010	1.889124	0.132627
H	3.684549	1.817523	-0.917852
H	1.932567	0.825265	-0.387662
H	-0.159550	0.787346	0.211221
H	5.663750	2.415392	-2.265311
H	6.113109	2.105736	-0.588144
H	6.445058	0.894680	-1.831480
H	4.499621	-0.358011	-2.916119
H	3.666138	1.148515	-3.300512
H	2.846836	-0.097165	-2.365143
H	0.646160	-1.931140	2.627920
H	4.774489	-1.780409	1.481442
H	-2.889583	1.157691	2.852675
H	-4.427637	1.112913	-1.824873
H	2.955514	-2.729891	2.849300
H	-4.863585	2.475872	2.192898
H	-5.625489	2.452559	-0.165629

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C21	1.333820
F2	C21	1.346490
F3	C21	1.331731
O4	C7	1.420511
O4	C10	1.345611
O5	C13	1.207911
N6	C9	1.401020
N6	C13	1.358860
N6	H26	1.006479
C7	C14	1.516529
C7	H24	1.097805
C7	C15	1.521557
C8	C18	1.390528
C8	C11	1.397000
C8	C13	1.508090
C9	C12	1.398357
C9	C16	1.388786
C10	C17	1.395341
C10	C12	1.388260
C11	C21	1.503537
C11	C19	1.390545
C12	H25	1.082823
C14	H28	1.089480
C14	H27	1.089830
C14	H29	1.090586
C15	H31	1.090572
C15	H30	1.090675
C15	H32	1.089809
C16	C20	1.389495
C16	H33	1.076271
C17	H34	1.081533
C17	C20	1.379012
C18	H35	1.081833
C18	C22	1.383772
C19	H36	1.080682
C19	C23	1.384014
C20	H37	1.082106
C22	H38	1.081625
C22	C23	1.385136
C23	H39	1.081379

Total SCF energy

	Value	Units
Total Energy	-1162.33214405	Eh
Nuclear Repulsion	1942.94570919	Eh
Electronic Energy	-3105.27785324	Eh
One Electron Energy	-5451.24377594	Eh
Two Electron Energy	2345.96592270	Eh
Potential Energy	-2320.08991367	Eh
Kinetic Energy	1157.75776962	Eh
Virial Ratio	2.00395106
Dispersion correction	-0.017393009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.35161	-29.68888	-0.33727
y	11.51427	-9.76414	1.75013
z	1.24537	-1.91566	-0.67030
μ [Debye]			4.84012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.33214405	Eh
Final Single Point Energy	-1162.34953706
Nuclear Repulsion	1942.94570919	Eh
Dispersion correction	-0.017393009	Eh

Report data

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